[3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate

C21H27N3O2 — CID 67280996

IUPAC[3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
SMILESCc1cccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-17-6-5-9-19(16-17)24-14-12-23(13-15-24)11-10-20(26-21(22)25)18-7-3-2-4-8-18/h2-9,16,20H,10-15H2,1H3,(H2,22,25)
InChIKeyHTIKKDYTZFOQEH-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.34
Rot. Bonds6

About [3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate

[3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate (PubChem CID 67280996) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate.

Molecular Properties

Compound Name[3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
PubChem CID67280996
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
SMILESCc1cccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-17-6-5-9-19(16-17)24-14-12-23(13-15-24)11-10-20(26-21(22)25)18-7-3-2-4-8-18/h2-9,16,20H,10-15H2,1H3,(H2,22,25)
InChIKeyHTIKKDYTZFOQEH-UHFFFAOYSA-N
XLogP3.34
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate?
The IUPAC name of [3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate (CID 67280996) is [3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate.
What is the SMILES notation for [3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate?
The canonical SMILES for [3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate is Cc1cccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)c1.
What is the InChIKey of [3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate?
The InChIKey is HTIKKDYTZFOQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-17-6-5-9-19(16-17)24-14-12-23(13-15-24)11-10-20(26-21(22)25)18-7-3-2-4-8-18/h2-9,16,20H,10-15H2,1H3,(H2,22,25).
What are the key properties of [3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate?
[3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate has a molecular weight of 353.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate is sourced from PubChem (CID 67280996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).